3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 852386
• 分子式: C17H26ClN3O4
• 平均质量: 371.85904
• 单一同位素质量: 371.16118401
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H26ClN3O4/c18-16-8-15(25-19-16)1-2-17(23)21-10-13(7-14(11-21)12-22)9-20-3-5-24-6-4-20/h8,13-14,22H,1-7,9-12H2/t13-,14-/m1/s1
• InChIKey: VRQFIZFQRINTOF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: [(3R*,5R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8462156
• LogD (pH = 7.4): -0.31429973
• Log P: -0.070852704
• 摩尔折射率: 96.4681 cm^3
• 极化性: 36.745495 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -3.33
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6